1-[5-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone

C25H29ClF3NO4 — CID 90974725

IUPAC1-[5-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone
SMILESCOc1c(Cl)c(C)c(C(C)=O)c(OCCN2CC(F)(F)C2)c1OCCCCc1ccccc1F
InChIInChI=1S/C25H29ClF3NO4/c1-16-20(17(2)31)22(34-13-11-30-14-25(28,29)15-30)24(23(32-3)21(16)26)33-12-7-6-9-18-8-4-5-10-19(18)27/h4-5,8,10H,6-7,9,11-15H2,1-3H3
InChIKeyZRVAQNCJVPBEMO-UHFFFAOYSA-N
MW499.96 g/mol
LogP5.73
Rot. Bonds12

About 1-[5-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone

1-[5-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone (PubChem CID 90974725) has the molecular formula C25H29ClF3NO4 and a molecular weight of 499.96 g/mol. Its IUPAC name is 1-[5-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone
PubChem CID90974725
Molecular FormulaC25H29ClF3NO4
Molecular Weight499.96 g/mol
Exact Mass499.17
IUPAC Name1-[5-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone
SMILESCOc1c(Cl)c(C)c(C(C)=O)c(OCCN2CC(F)(F)C2)c1OCCCCc1ccccc1F
InChIInChI=1S/C25H29ClF3NO4/c1-16-20(17(2)31)22(34-13-11-30-14-25(28,29)15-30)24(23(32-3)21(16)26)33-12-7-6-9-18-8-4-5-10-19(18)27/h4-5,8,10H,6-7,9,11-15H2,1-3H3
InChIKeyZRVAQNCJVPBEMO-UHFFFAOYSA-N
XLogP5.73
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.96
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[5-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone?
The IUPAC name of 1-[5-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone (CID 90974725) is 1-[5-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone?
The canonical SMILES for 1-[5-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone is COc1c(Cl)c(C)c(C(C)=O)c(OCCN2CC(F)(F)C2)c1OCCCCc1ccccc1F.
What is the InChIKey of 1-[5-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone?
The InChIKey is ZRVAQNCJVPBEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3NO4/c1-16-20(17(2)31)22(34-13-11-30-14-25(28,29)15-30)24(23(32-3)21(16)26)33-12-7-6-9-18-8-4-5-10-19(18)27/h4-5,8,10H,6-7,9,11-15H2,1-3H3.
What are the key properties of 1-[5-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone?
1-[5-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone has a molecular weight of 499.96 g/mol, XLogP of 5.73, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone is sourced from PubChem (CID 90974725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).